methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate

C31H29FN2O5 — CID 177318623

IUPACmethyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)C1
InChIInChI=1S/C31H29FN2O5/c1-36-31(35)23-16-25(17-23)39-28-14-12-24(18-26(28)32)33-27-13-15-29(37-19-21-8-4-2-5-9-21)34-30(27)38-20-22-10-6-3-7-11-22/h2-15,18,23,25,33H,16-17,19-20H2,1H3
InChIKeyOBNNVKSEHSXCBQ-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.45
Rot. Bonds11

About methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate

methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate (PubChem CID 177318623) has the molecular formula C31H29FN2O5 and a molecular weight of 528.58 g/mol. Its IUPAC name is methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate
PubChem CID177318623
Molecular FormulaC31H29FN2O5
Molecular Weight528.58 g/mol
Exact Mass528.21
IUPAC Namemethyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)C1
InChIInChI=1S/C31H29FN2O5/c1-36-31(35)23-16-25(17-23)39-28-14-12-24(18-26(28)32)33-27-13-15-29(37-19-21-8-4-2-5-9-21)34-30(27)38-20-22-10-6-3-7-11-22/h2-15,18,23,25,33H,16-17,19-20H2,1H3
InChIKeyOBNNVKSEHSXCBQ-UHFFFAOYSA-N
XLogP6.45
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate with MolForge

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Related Compounds

Ethyl 3-[5,6-diphenyl-3-[4-(trifluoromethylsulfonylamino)phenoxy]pyrazin-2-yl]propanoate
CID 139753891
tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156505562
tert-butyl 4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 156505723
Methyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
CID 156505843
N-[3-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2,6-bis(phenylmethoxy)pyridin-3-amine
CID 156516024
Tert-butyl 2-[1-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2,6-difluorophenyl]piperidin-4-yl]acetate
CID 156516190
N-[4-(2,2-difluorobutyl)phenyl]-2,6-bis(phenylmethoxy)pyridin-3-amine;2-methoxy-2-methylpropane
CID 166117105
tert-butyl (3R,4R)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate
CID 166168209
N-(3-fluorophenyl)-2,6-bis(phenylmethoxy)pyridin-3-amine
CID 166168417
tert-butyl (3S,4S)-4-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenyl]-3-methoxypiperidine-1-carboxylate
CID 166168538
N-[(3E)-3-fluoro-6-methyl-5-methylidenenona-1,3-dien-2-yl]-2,6-bis(phenylmethoxy)pyridin-3-amine
CID 166168844
N-[3-fluoro-4-(1-methylazetidin-3-yl)phenyl]-2,6-bis(phenylmethoxy)pyridin-3-amine
CID 166169107

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate (CID 177318623) is methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate is COC(=O)C1CC(Oc2ccc(Nc3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)C1.
What is the InChIKey of methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate?
The InChIKey is OBNNVKSEHSXCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O5/c1-36-31(35)23-16-25(17-23)39-28-14-12-24(18-26(28)32)33-27-13-15-29(37-19-21-8-4-2-5-9-21)34-30(27)38-20-22-10-6-3-7-11-22/h2-15,18,23,25,33H,16-17,19-20H2,1H3.
What are the key properties of methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate?
methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate has a molecular weight of 528.58 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-2-fluorophenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 177318623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).